CID 491586

Schembl13708004

Structural Information

Molecular Formula
C41H56N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=O)OCC(C)C
InChI
InChI=1S/C41H56N6O10/c1-6-13-30(35(49)38(52)42-23-32(48)45-34(40(54)55)27-14-9-7-10-15-27)43-36(50)31(22-25(2)3)44-37(51)33(46-41(56)57-24-26(4)5)28-18-20-47(21-19-28)39(53)29-16-11-8-12-17-29/h7-12,14-17,25-26,28,30-31,33-34H,6,13,18-24H2,1-5H3,(H,42,52)(H,43,50)(H,44,51)(H,45,48)(H,46,56)(H,54,55)/t30?,31-,33-,34-/m0/s1
InChIKey
DBUHDCMXVSARHE-VLQBMIHCSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-(1-benzoylpiperidin-4-yl)-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

792.40576 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.41304 274.1
[M+Na]+ 815.39498 273.4
[M-H]- 791.39848 278.2
[M+NH4]+ 810.43958 276.5
[M+K]+ 831.36892 264.5
[M+H-H2O]+ 775.40302 250.0
[M+HCOO]- 837.40396 277.1
[M+CH3COO]- 851.41961 307.2
[M+Na-2H]- 813.38043 307.2
[M]+ 792.40521 313.8
[M]- 792.40631 313.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe